1-(disulfanyl)-4-methylsulfonylpiperazine

C5H12N2O2S3 — CID 152930802

IUPAC1-(disulfanyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(SS)CC1
InChIInChI=1S/C5H12N2O2S3/c1-12(8,9)7-4-2-6(11-10)3-5-7/h10H,2-5H2,1H3
InChIKeyUKXWHRFBTOSTMP-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.06
Rot. Bonds2

About 1-(disulfanyl)-4-methylsulfonylpiperazine

1-(disulfanyl)-4-methylsulfonylpiperazine (PubChem CID 152930802) has the molecular formula C5H12N2O2S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(disulfanyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(disulfanyl)-4-methylsulfonylpiperazine
PubChem CID152930802
Molecular FormulaC5H12N2O2S3
Molecular Weight228.36 g/mol
Exact Mass228.01
IUPAC Name1-(disulfanyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(SS)CC1
InChIInChI=1S/C5H12N2O2S3/c1-12(8,9)7-4-2-6(11-10)3-5-7/h10H,2-5H2,1H3
InChIKeyUKXWHRFBTOSTMP-UHFFFAOYSA-N
XLogP0.06
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(disulfanyl)-4-methylsulfonylpiperazine (CID 152930802) is 1-(disulfanyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(disulfanyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(disulfanyl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(SS)CC1.
What is the InChIKey of 1-(disulfanyl)-4-methylsulfonylpiperazine?
The InChIKey is UKXWHRFBTOSTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S3/c1-12(8,9)7-4-2-6(11-10)3-5-7/h10H,2-5H2,1H3.
What are the key properties of 1-(disulfanyl)-4-methylsulfonylpiperazine?
1-(disulfanyl)-4-methylsulfonylpiperazine has a molecular weight of 228.36 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 152930802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).